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Summary Geometry PCM/PTM Related PDB entries

A1H67

Summary

Name:	(3R)-4-[4-(2-chlorophenyl)sulfonyl-1,3-thiazol-5-yl]-1,3-dimethyl-piperazin-2-one
Formula:	C15 H16 Cl N3 O3 S2
Formal charge:	0
Formula weight:	385.889 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{R})-4-[4-(2-chlorophenyl)sulfonyl-1,3-thiazol-5-yl]-1,3-dimethyl-piperazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H16ClN3O3S2/c1-10-14(20)18(2)7-8-19(10)15-13(17-9-23-15)24(21,22)12-6-4-3-5-11(12)16/h3-6,9-10H,7-8H2,1-2H3/t10-/m1/s1
InChIKey	InChI	1.06	ZEBFBVIHQROWLN-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1N(CCN(C)C1=O)c2scnc2[S](=O)(=O)c3ccccc3Cl
SMILES	CACTVS	3.385	C[CH]1N(CCN(C)C1=O)c2scnc2[S](=O)(=O)c3ccccc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1C(=O)N(CCN1c2c(ncs2)S(=O)(=O)c3ccccc3Cl)C
SMILES	OpenEye OEToolkits	2.0.7	CC1C(=O)N(CCN1c2c(ncs2)S(=O)(=O)c3ccccc3Cl)C

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